3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea

• ChemBase编号: 344505
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c2c(nc(cc2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6O/c1-12-8-9-15-16(20-12)6-4-7-17(15)22-18(25)19-10-5-11-24-14(3)21-13(2)23-24/h4,6-9H,5,10-11H2,1-3H3,(H2,19,22,25)
• InChIKey: SFTKOAFSJSJDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(2-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.838425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8221413
• LogD (pH = 7.4): 1.9098495
• Log P: 1.9110936
• 摩尔折射率: 109.1042 cm^3
• 极化性: 37.446404 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.65
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5